LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark

units               metal
atom_style          atomic

read_data           data.airebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 4 MPI processor grid
  reading atoms ...
  60 atoms
  read_data CPU = 0.000266314 secs

replicate           17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  2 by 2 by 1 MPI processor grid
  32640 atoms
  replicate CPU = 0.00146151 secs

neighbor            0.5 bin
neigh_modify        delay 5 every 1

pair_style          airebo 3.0 1 1
pair_coeff          * * CH.airebo C H
Reading potential file CH.airebo with DATE: 2011-10-25

velocity            all create 300.0 761341

fix                 1 all nve
timestep            0.0005

thermo              10
run                 100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.7
  ghost atom cutoff = 10.7
  binsize = 5.35, bins = 14 13 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair airebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -139300.72            0   -138035.04    7988.6646 
      10    161.34683    -138712.9            0   -138032.19    33228.921 
      20    208.59504   -138912.79            0   -138032.74   -3211.8806 
      30     139.7513   -138618.85            0   -138029.25    10878.143 
      40    142.14562   -138629.02            0   -138029.32    14601.302 
      50    114.23401   -138510.95            0      -138029    24691.124 
      60    164.92002      -138726            0   -138030.21    35125.541 
      70    162.15256    -138715.9            0   -138031.79    5658.7946 
      80    157.16184   -138695.77            0   -138032.72    19824.698 
      90    196.15907   -138860.65            0   -138033.07   -7950.8463 
     100    178.31875   -138784.89            0   -138032.57    30997.671 
Loop time of 60.4943 on 4 procs for 100 steps with 32640 atoms

Performance: 0.071 ns/day, 336.080 hours/ns, 1.653 timesteps/s
97.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.737     | 52.46      | 52.86      |   6.2 | 86.72
Neigh   | 6.5823     | 6.6605     | 6.726      |   2.0 | 11.01
Comm    | 0.92426    | 1.3125     | 2.0111     |  37.0 |  2.17
Output  | 0.0010669  | 0.0019811  | 0.0043974  |   3.1 |  0.00
Modify  | 0.030364   | 0.031523   | 0.032495   |   0.5 |  0.05
Other   |            | 0.028      |            |       |  0.05

Nlocal:    8160 ave 8174 max 8146 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:    22614.5 ave 22629 max 22601 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  5.55446e+06 ave 5.56556e+06 max 5.54192e+06 min
Histogram: 1 0 0 1 0 0 0 1 0 1

Total # of neighbors = 22217840
Ave neighs/atom = 680.694
Neighbor list builds = 8
Dangerous builds = 0
Total wall time: 0:01:01
